Information card for entry 4348524

Structure parameters

• Formula: C164 H170 Cl12 N24 O43 Y Yb
• Calculated formula: C164 H170 Cl12 N24 O43 Y Yb
• SMILES: [Yb]123456([n]78c9N=c%10[n]%111[Y]1%12%13%147([n]7c%15=Nc%16n%13c(N=c%13[n]%12c(N=c%12n1c(=Nc7c1c%15cccc1)c1ccccc%121)c1ccccc%131)c1ccccc%161)[n]12c(N=c%11c2c%10cc7c(c2)OCCOCCOCCOCCO7)c2cc7c(cc2c1=Nc1c2cc%10c(cc2c([n]3%141)N=c8c1cc2c(cc91)OCCOCCOCCOCCO2)OCCOCCOCCCOCO%10)OCCOCCOCCOCCO7)[n]1c2=Nc3n6c(N=c6[n]5c(N=c5n4c(=Nc1c1c2cc2c(c1)OCCOCCOCCOCCO2)c1cc2c(cc51)OCCOCCOCCOCCO2)c1cc2c(cc61)OCCOCCOCCOCCO2)c1cc2c(cc31)OCCOCCOCCOCCO2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.O.O
• Title of publication: Determination of the Structural Parameters of Heteronuclear (Phthalocyaninato)bis(crownphthalocyaninato)lanthanide(III) Triple-Deckers in Solution by Simultaneous Analysis of NMR and Single-Crystal X-ray Data.
• Authors of publication: Polovkova, Marina A.; Martynov, Alexander G.; Birin, Kirill P.; Nefedov, Sergey E.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 18
• Pages of publication: 9258 - 9269
• a: 29.097 ± 0.002 Å
• b: 35.554 ± 0.003 Å
• c: 45.696 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 47273 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2181
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2723
• Weighted residual factors for all reflections included in the refinement: 0.3145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No